Basic information
- CAS
329940-45-6- Standard SMILES
Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]- InChIKey
NTOPHDBXYBJYBL-UHFFFAOYSA-N- Molecular formula
- C18H19N3O3
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.14264148
Names & identifiers
- Preferred name
- (4-Methyl-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
- IUPAC
- (4-methyl-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
- English name
- (4-methyl-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
- Molecular formula
- C18H19N3O3
- Molecular weight
- 325.36
Names & synonyms
(4-methyl-3-nitrophenyl)(4-phenylpiperazin-1-yl)methanone(4-methyl-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanoneOprea1_269924Oprea1_7998401-(4-METHYL-3-NITROBENZOYL)-4-PHENYLPIPERAZINESTK047094AKOS000670962329940-45-6ST010823AB00082630-014-methyl-3-nitrophenyl 4-phenylpiperazinyl ketoneMethanone, (4-methyl-3-nitrophenyl)(4-phenyl-1-piperazinyl)-
Database identifiers
- CAS
329940-45-6- PubChem CID
- 710848
- EC Number
- 169-535-6
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Boiling point
- 529.5 · 529.5±50.0 °C(Predicted)
- Density
- 1.261 · 1.261±0.06 g/cm3(Predicted)
- pka
- 2.8 · 2.80±0.10(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers1 total
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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